%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
H 0.43449676 -0.086203 0.03105114
Ir -1.24330658 0.02530548 0.01536393
C -3.14387824 0.15124066 -0.00244093
P -0.77135099 2.26718576 0.01939775
P -1.07284612 -2.25932435 0.01776803
O -4.3032753 0.22768058 -0.01337883
H -1.78144284 3.25784939 0.00975367
H -0.0044349 2.76588537 1.09669444
H 0.01584384 2.76578853 -1.04321632
H -2.20560515 -3.10697491 0.00767799
H -0.35898989 -2.85728268 -1.04537887
H -0.37881609 -2.85618642 1.09456803

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd


